| Item Type |
Article |
| ID |
|
| Preview |
| Image |
|
| Caption |
|
|
| Full text |
KAKEN_26600154seika.pdf
| Type |
:application/pdf |
Download
|
| Size |
:442.4 KB
|
| Last updated |
:Jul 31, 2019 |
| Downloads |
: 517 |
Total downloads since Jul 31, 2019 : 517
|
|
| Release Date |
|
| Title |
| Title |
リガンド-受容体相互作用の高精度統計熱力学モデルの構築
|
| Kana |
リガンド－ジュヨウタイ ソウゴ サヨウ ノ コウセイド トウケイ ネツ リキガク モデル ノ コウチク
|
| Romanization |
Rigando-juyotai sogo sayo no koseido tokei netsu rikigaku moderu no kochiku
|
|
| Other Title |
| Title |
Development of high-precision statistical thermodynamic model of ligand-receptor interactions
|
| Kana |
|
| Romanization |
|
|
| Creator |
| Name |
三上, 益弘
|
| Kana |
ミカミ, マスヒロ
|
| Romanization |
Mikami, Masuhiro
|
| Affiliation |
慶應義塾大学大学院・理工学研究科・教授
|
| Affiliation (Translated) |
|
| Role |
Research team head
|
| Link |
科研費研究者番号 : 50358074
|
| Name |
泰岡, 顕治
 |
| Kana |
ヤスオカ, ケンジ
|
| Romanization |
Yasuoka, Kenji
|
| Affiliation |
慶應義塾大学理工学部・教授
|
| Affiliation (Translated) |
|
| Role |
Research team member
|
| Link |
科研費研究者番号 : 40306874
|
| Name |
秋元, 拓磨
|
| Kana |
アキモト, タクマ
|
| Romanization |
Akimoto, Takuma
|
| Affiliation |
慶應義塾大学大学院・理工学研究科・准教授
|
| Affiliation (Translated) |
|
| Role |
Research team member
|
| Link |
科研費研究者番号 : 30454044
|
| Name |
山本, 詠士
|
| Kana |
ヤマモト, エイジ
|
| Romanization |
Yamamoto, Eiji
|
| Affiliation |
|
| Affiliation (Translated) |
|
| Role |
Research team member
|
| Link |
|
| Name |
井上, 堅斗
|
| Kana |
イノウエ, ケント
|
| Romanization |
Inoue, Kento
|
| Affiliation |
|
| Affiliation (Translated) |
|
| Role |
Research team member
|
| Link |
|
| Name |
高岩, 大輔
|
| Kana |
タカイワ, ダイスケ
|
| Romanization |
Takaiwa, Daisuke
|
| Affiliation |
|
| Affiliation (Translated) |
|
| Role |
Research team member
|
| Link |
|
| Name |
九十九, 慶之
|
| Kana |
ツクモ, ケイシ
|
| Romanization |
Tsukumo, Keishi
|
| Affiliation |
|
| Affiliation (Translated) |
|
| Role |
Research team member
|
| Link |
|
|
| Edition |
|
| Place |
|
| Publisher |
|
| Date |
| Issued (from:yyyy) |
2017
|
| Issued (to:yyyy) |
|
| Created (yyyy-mm-dd) |
|
| Updated (yyyy-mm-dd) |
|
| Captured (yyyy-mm-dd) |
|
|
| Physical description |
|
| Source Title |
| Name |
科学研究費補助金研究成果報告書
|
| Name (Translated) |
|
| Volume |
|
| Issue |
|
| Year |
2016
|
| Month |
|
| Start page |
|
| End page |
|
|
| ISSN |
|
| ISBN |
|
| DOI |
|
| URI |
|
| JaLCDOI |
|
| NII Article ID |
|
| Ichushi ID |
|
| Other ID |
|
| Doctoral dissertation |
| Dissertation Number |
|
| Date of granted |
|
| Degree name |
|
| Degree grantor |
|
|
| Abstract |
水溶液中におけるリガンド-受容体相互作用の高精度・高速計算を実現するために, 原子モデルに比べて大規模系を高速に計算できる粗視化モデル力場関数 : MARTINIの適用可能性を検証した。その結果, MARTINIは, インフルエンザウイルスの表面上に存在するヘマグルチニン分子とヒト糖脂質分子間のリガンド-受容体相互作用の実験結果を定性的に再現することを明らかにした。また, コロイド懸濁液での分子動力学法と古典密度汎関数法のハイブリッド法の先行研究を調査し, 系の中で大多数を占める水分子を古典密度汎関数の一種であるSAFT理論で扱うことにより, さらに計算を高速に実現できる可能性を得た。
In order to realize high-precision and high-speed calculation of ligand-receptor interactions in aqueous solution, we examined the applicability of coarse-grained model force field function : MARTINI which can calculate a large scale system faster than atomic model. As a result, we obtained that MARTINI qualitatively reproduce experimental results of ligand-receptor interaction between hemagglutinin molecule on the surface of influenza virus and human type glycolipid molecules. In addition, we investigated the previous studies on hybrid method of molecular dynamics method and classical density functional theory method in colloidal suspension, we obtained the possibility to calculate the whole system at further high speed by handling the water molecules which are the majority of the system with the SAFT theory which is one kind of classical density functional theory.
|
|
| Table of contents |
|
| Keyword |
|
| NDC |
|
| Note |
研究種目 : 挑戦的萌芽研究
研究期間 : 2014～2016
課題番号 : 26600154
研究分野 : 物理化学
|
|
| Language |
|
| Type of resource |
|
| Genre |
|
| Text version |
|
| Related DOI |
|
| Access conditions |
|
| Last modified date |
|
| Creation date |
|
| Registerd by |
|
| History |
|
| Index |
|
| Related to |
|
